acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide

C22H24N4O5 — CID 127025379

IUPACacetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)o2)cc1
InChIInChI=1S/C18H16N4O.2C2H4O2/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22;2*1-2(3)4/h1-10H,(H3,19,20)(H3,21,22);2*1H3,(H,3,4)
InChIKeyDLXPEHZOOACWGN-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.36
Rot. Bonds4

About acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide

acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide (PubChem CID 127025379) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Nameacetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide
PubChem CID127025379
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Nameacetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide
SMILESCC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)o2)cc1
InChIInChI=1S/C18H16N4O.2C2H4O2/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22;2*1-2(3)4/h1-10H,(H3,19,20)(H3,21,22);2*1H3,(H,3,4)
InChIKeyDLXPEHZOOACWGN-UHFFFAOYSA-N
XLogP3.36
TPSA187.48 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide?
The IUPAC name of acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide (CID 127025379) is acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide.
What is the SMILES notation for acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide?
The canonical SMILES for acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide is CC(=O)O.CC(=O)O.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cc3)o2)cc1.
What is the InChIKey of acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide?
The InChIKey is DLXPEHZOOACWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O.2C2H4O2/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22;2*1-2(3)4/h1-10H,(H3,19,20)(H3,21,22);2*1H3,(H,3,4).
What are the key properties of acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide?
acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide has a molecular weight of 424.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide is sourced from PubChem (CID 127025379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).